EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9DT9S9P8TF
EPA CompTox	DTXSID30202914

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9DT9S9P8TF

EPA CompTox

DTXSID30202914


InChI Key	YCURDTPXHPXCKH-UHFFFAOYSA-N
Smiles	CCC(CC)C(=O)OC(=O)C(CC)CC
InChI	InChI=1S/C12H22O3/c1-5-9(6-2)11(13)15-12(14)10(7-3)8-4/h9-10H,5-8H2,1-4H3

InChI Key

YCURDTPXHPXCKH-UHFFFAOYSA-N

Smiles

CCC(CC)C(=O)OC(=O)C(CC)CC

InChI

InChI=1S/C12H22O3/c1-5-9(6-2)11(13)15-12(14)10(7-3)8-4/h9-10H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C12H22O3
Molecular Weight	214.16
AlogP	2.93
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	43.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H22O3

Molecular Weight

214.16

AlogP

2.93

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

43.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	54502-37-3
NORMAN SUSDAT
FDA SRS	9DT9S9P8TF
PubChem	96332
ChemSpider	86958.0

Resources

Reference

CAS NUMBER

54502-37-3

NORMAN SUSDAT

FDA SRS

9DT9S9P8TF

PubChem

96332

ChemSpider

86958.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-ETHYLBUTYRIC ANHYDRIDE

Structure

Physicochemical Descriptors

Cross References